Aiidalab-qe

What's Changed
* Bump version v24.04.0rc3 -> v24.04.0 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/721
* add blogs section and release_202404 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/676
* cleaning 2D path logic by AndresOrtegaGuerrero in https://github.com/aiidalab/aiidalab-qe/pull/725
* Bump version v24.04.0 -> v24.10.0a0 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/728
* Explicitly pinning down the full-stack image version for qe image by unkcpz in https://github.com/aiidalab/aiidalab-qe/pull/729
* Install plugin with `--user` option for persistence by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/744
* Feature Spin-Orbit coupling by AndresOrtegaGuerrero in https://github.com/aiidalab/aiidalab-qe/pull/708
* Adding the max_wallclock_seconds setting by mikibonacci in https://github.com/aiidalab/aiidalab-qe/pull/743
* CI: Use uv for installing deps by danielhollas in https://github.com/aiidalab/aiidalab-qe/pull/752
* Deleting the diamond.cif file by mikibonacci in https://github.com/aiidalab/aiidalab-qe/pull/757
* Feature/post install plugins by mikibonacci in https://github.com/aiidalab/aiidalab-qe/pull/755
* Use uv to install deps during docker build by danielhollas in https://github.com/aiidalab/aiidalab-qe/pull/761
* Bump version v24.10.0a0 -> v24.10.0a1 by mikibonacci in https://github.com/aiidalab/aiidalab-qe/pull/770


**Full Changelog**: https://github.com/aiidalab/aiidalab-qe/compare/v24.04.0...v24.10.0a1

QEApp 2024.04 Release Details

New Feature

- Support using total magnetization by AndresOrtegaGuerrero in [512](https://github.com/aiidalab/aiidalab-qe/pull/512)
- Add plugin: XPS by superstar54 in [518](https://github.com/aiidalab/aiidalab-qe/pull/518)
- Add new computational resource widget by superstar54 in [566](https://github.com/aiidalab/aiidalab-qe/pull/566)
- Support DFT+U by AndresOrtegaGuerrero in [577](https://github.com/aiidalab/aiidalab-qe/pull/577)
- Add plugin: XAS Plugin by PNOGillespie in [580](https://github.com/aiidalab/aiidalab-qe/pull/580)
- New BandsPdosWidget by AndresOrtegaGuerrero in [581](https://github.com/aiidalab/aiidalab-qe/pull/581)
- Add Van del Waals Correction widget by AndresOrtegaGuerrero in [620](https://github.com/aiidalab/aiidalab-qe/pull/620)
- Add fat bands and optimize the BandPdosWidget by t-reents in [624](https://github.com/aiidalab/aiidalab-qe/pull/624)
- Update the logo by edan-bainglass in [635](https://github.com/aiidalab/aiidalab-qe/pull/635)
- Add plugin management page by superstar54 in [646](https://github.com/aiidalab/aiidalab-qe/pull/646)
- Add job search page by superstar54 in [657](https://github.com/aiidalab/aiidalab-qe/pull/657)
- Add label and description for the job by superstar54 in [670](https://github.com/aiidalab/aiidalab-qe/pull/670)
- Add converge thresholds by AndresOrtegaGuerrero in [699](https://github.com/aiidalab/aiidalab-qe/pull/699)
- Allow QEApp to use HubbardStructureData by AndresOrtegaGuerrero in [718](https://github.com/aiidalab/aiidalab-qe/pull/718)
- Support using customize pseudopotential by unkcpz in [435](https://github.com/aiidalab/aiidalab-qe/pull/435)

New registered plugins

- [aiida-bader](https://github.com/superstar54/aiida-bader) by superstar54
- [aiidalab-qe-muon](https://github.com/mikibonacci/aiidalab-qe-muon) by mikibonacci
- [aiidalab-qe-vibroscopy](https://github.com/mikibonacci/aiidalab-qe-vibroscopy) by mikibonacci and AndresOrtegaGuerrero


User-friendliness improvements

- Remove the load_profile warning by move it to front by unkcpz in [599](https://github.com/aiidalab/aiidalab-qe/pull/599)
- Add an adjustable intensity factor for XPS spectra by superstar54 in [642](https://github.com/aiidalab/aiidalab-qe/pull/642)
- Hide kill button when the process is done by superstar54 in [648](https://github.com/aiidalab/aiidalab-qe/pull/648)
- Add HP code and LiCoO2 example by superstar54 in [655](https://github.com/aiidalab/aiidalab-qe/pull/655)
- Add reminder text when users selecting property by superstar54 in [663](https://github.com/aiidalab/aiidalab-qe/pull/663)


Development improvements

- Add aiida-core-version in ci and action by superstar54 in [643](https://github.com/aiidalab/aiidalab-qe/pull/643)
- Regression test for the parameters generated by the app by superstar54 in [644](https://github.com/aiidalab/aiidalab-qe/pull/644)
- New plugin API: add a update_inputs to plugin's workchain_and_builder by superstar54 in [656](https://github.com/aiidalab/aiidalab-qe/pull/656)
- Add bumpver pre-commit by danielhollas in [688](https://github.com/aiidalab/aiidalab-qe/pull/688)
- Use python script to setup all codes in one-shot by superstar54 in [706](https://github.com/aiidalab/aiidalab-qe/pull/706)

Bug fixes

- Remove force_parity from create_kpoints_from_distance by AndresOrtegaGuerrero in [598](https://github.com/aiidalab/aiidalab-qe/pull/598)
- Include xas yaml in package data by superstar54 in [609](https://github.com/aiidalab/aiidalab-qe/pull/609)
- Fix Hexagonal 2D path order by AndresOrtegaGuerrero in [619](https://github.com/aiidalab/aiidalab-qe/pull/619)
- Fix pw setting for molecule in XPS calculation by superstar54 in [625](https://github.com/aiidalab/aiidalab-qe/pull/625)
- Check code exist in the DEFAULT_PARAMETERS or not by superstar54 in [660](https://github.com/aiidalab/aiidalab-qe/pull/660)
- Assgin clean_workdir to plugin's builder by superstar54 in [667](https://github.com/aiidalab/aiidalab-qe/pull/667)
- Check if the code is installed and usable by superstar54 in [669](https://github.com/aiidalab/aiidalab-qe/pull/669)
- Update page footer by AndresOrtegaGuerrero in [710](https://github.com/aiidalab/aiidalab-qe/pull/710)


Documentation

- Add XPS to howto by superstar54 in [438](https://github.com/aiidalab/aiidalab-qe/pull/438)
- Update acknowledgement by superstar54 in [608](https://github.com/aiidalab/aiidalab-qe/pull/608)
- Update README.md for release management by unkcpz in [612](https://github.com/aiidalab/aiidalab-qe/pull/612)
- Add documentation page for XAS plugin by PNOGillespie in [614](https://github.com/aiidalab/aiidalab-qe/pull/614)
- Link logos to docs folder by superstar54 in [616](https://github.com/aiidalab/aiidalab-qe/pull/616)
- Add Lithium Carbonate to List of Examples by PNOGillespie in [622](https://github.com/aiidalab/aiidalab-qe/pull/622)
- Update docstrings and documentation consistent by superstar54 in [649](https://github.com/aiidalab/aiidalab-qe/pull/649)

Dependency updates

- Support aiida-quantumespresso plugin to 4.5.0 by unkcpz in [601](https://github.com/aiidalab/aiidalab-qe/pull/601)
- Bump aiidalab-widgets-base with new ipyoptimade by unkcpz in [632](https://github.com/aiidalab/aiidalab-qe/pull/632/files)
- Deprecate py3.8 where AWB already deprecated it by unkcpz in [633](https://github.com/aiidalab/aiidalab-qe/pull/633/files)

What's Changed
* Bump version v24.04.0rc1 -> v24.04.0rc2 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/707
* Fix current year in app by AndresOrtegaGuerrero in https://github.com/aiidalab/aiidalab-qe/pull/710
* fix code for xps, xas, and update the code resources by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/711
* Bump AWB from 2.2.0a0 to 2.2.0 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/712
* Handle plugin gracefully by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/713
* Add `fat bands` to the `BandPdosWidget`. by t-reents in https://github.com/aiidalab/aiidalab-qe/pull/624

New Contributors
* t-reents made their first contribution in https://github.com/aiidalab/aiidalab-qe/pull/624

**Full Changelog**: https://github.com/aiidalab/aiidalab-qe/compare/v24.04.0rc2...v24.04.0rc3

What's Changed
* Bump version v24.04.0rc0 -> v24.04.0rc1 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/697
* restart the daemon with --reset flag manually by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/700
* fix plugin.yaml file url by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/703
* Feature: Converge Thresholds by AndresOrtegaGuerrero in https://github.com/aiidalab/aiidalab-qe/pull/699
* fix structures by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/702
* Add bumpver pre-commit by danielhollas in https://github.com/aiidalab/aiidalab-qe/pull/688
* fix setting default codes by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/704
* use python script to setup all codes by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/706


**Full Changelog**: https://github.com/aiidalab/aiidalab-qe/compare/v24.04.0rc1...v24.04.0rc2

What's Changed
* Bump version v24.04.0a3 -> v24.04.0rc0 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/687
* Initialize empty columns for an empty DataFrame by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/692
* incease timeout to 300 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/694


**Full Changelog**: https://github.com/aiidalab/aiidalab-qe/compare/v24.04.0rc0...v24.04.0rc1

What's Changed
* Bump version v24.04.0a2 -> v24.04.0a3 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/651
* update docstrings and documentation consistent by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/649
* add an adjustable intensity factor for XPS spectra by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/642
* check code exist in the DEFAULT_PARAMETERS or not by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/660
* [pre-commit.ci] pre-commit autoupdate by pre-commit-ci in https://github.com/aiidalab/aiidalab-qe/pull/654
* Add HP code and LiCoO2 example by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/655
* Fix tot magnetization by AndresOrtegaGuerrero in https://github.com/aiidalab/aiidalab-qe/pull/512
* Add plugin list page by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/646
* add reminder text when users selecting property by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/663
* assgin clean_workdir to plugin's builder by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/667
* hide kill button when the process is done by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/648
* check if the code is installed and usable by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/669
* Plugin API: add a `update_inputs` to plugin's `workchain_and_builder` by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/656
* Feature DFT+U by AndresOrtegaGuerrero in https://github.com/aiidalab/aiidalab-qe/pull/577
* add label and description for the job by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/670
* bump aiida-quantumespresso from 4.4 to 4.6 by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/674
* Add job list page by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/657
* Enhanced computational resource widget with resource setup by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/566
* add waiting state by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/681
* Fix reminder_text by superstar54 in https://github.com/aiidalab/aiidalab-qe/pull/683
* New release workflow by danielhollas in https://github.com/aiidalab/aiidalab-qe/pull/636


**Full Changelog**: https://github.com/aiidalab/aiidalab-qe/compare/v24.04.0a3...v24.04.0rc0